Chemoinformaics analysis of Javanicinoside G
Molecular Weight | 692.755 | nRot | 7 |
Heavy Atom Molecular Weight | 644.371 | nRig | 38 |
Exact Molecular Weight | 692.304 | nRing | 7 |
Solubility: LogS | -4.13 | nHRing | 3 |
Solubility: LogP | 1.542 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 101.684 |
nHD | 4 | BPOL | 63.7779 |
QED | 0.298 |
Synth | 5.713 |
Natural Product Likeliness | 2.18 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.974 |
Pgp-sub | 0.976 |
HIA | 0.025 |
CACO-2 | -5.353 |
MDCK | 0.00012079 |
BBB | 0.04 |
PPB | 0.861252 |
VDSS | 0.818 |
FU | 0.0387759 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.861 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.803 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.723 |
CYP3a4-sub | 0.432 |
CL | 13.211 |
T12 | 0.062 |
hERG | 0.033 |
Ames | 0.274 |
ROA | 0.712 |
SkinSen | 0.006 |
Carcinogencity | 0.045 |
EI | 0.004 |
Respiratory | 0.26 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.943086 |